The structure of the CF{sup {minus}}{sub 4} anion and the electron affinity of the CF{sub 4} molecule
- Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)
The electronic and geometrical structure of the CF{sup {minus}}{sub 4} anion and its neutral parent, CF{sub 4}, are calculated with the second-order Moller--Plesset perturbation theory. Several diffuse {ital sp} shells were added to the standard 6-31+G* basis when calculating the potential energy surface of the CF{sub 4}+{ital e}{sup {minus}} system. It was found that the CF{sub 4} molecule does not attach an additional electron in the ground state, i.e., the molecule possesses a zero vertical electron affinity under the Born--Oppenheimer approximation. The optimized {ital C}{sub 3{ital v}} and {ital C}{sub 2{ital v}} configurations of the anion are transition states, whereas its {ital C}{sub {ital s}} configuration corresponds to a local minimum and is thermodynamically stable by 20 kcal/mol. The CF{sub 4} molecule has the negative adiabatic electron affinity of {minus}1.22 eV with respect to this configuration of the anion. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- DOE Contract Number:
- FG03-93ER61605
- OSTI ID:
- 64912
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 23 Vol. 102; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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